National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical University, Xi'an 710072, People's Republic of China.
J Phys Condens Matter. 2010 Jul 7;22(26):265003. doi: 10.1088/0953-8984/22/26/265003. Epub 2010 May 24.
The surface relaxations and oxygen adsorptions on C- and Si-terminated 3C-SiC(111) and 2H/4H/6H-SiC(0001) surfaces are systematically studied using density functional theory (DFT) calculations. First, the general surface relaxation trends of different SiC surfaces are explained using the electrostatic interaction and the calculation results of spin density distributions. In the second part of the present work, the relations between adsorption energies and stacking sequence are studied. We find that the adsorption energies of bridge, hollow-3 and T4 configurations on Si-terminated SiC surfaces increase with the increasing of the real number T(I), which is a translation of the polytypic sequence and quantifies the amount of 'h' character of the surface and of the deeper layers, while the energies of the on-top configurations on Si-terminated SiC surfaces and of all configurations on the C-terminated SiC surface seem to depend only on the stacking orientation of the topmost layer and not on the subsequent ones.
使用密度泛函理论（DFT）计算，系统地研究了 C 和 Si 终止的 3C-SiC(111) 和 2H/4H/6H-SiC(0001)表面的表面弛豫和氧吸附。首先，使用静电相互作用和自旋密度分布的计算结果解释了不同 SiC 表面的一般表面弛豫趋势。在本工作的第二部分中，研究了吸附能与堆积序列之间的关系。我们发现，Si 终止 SiC 表面上桥接、空穴-3 和 T4 构型的吸附能随实数 T(I)的增加而增加，这是多型序列的平移，量化了表面和更深层的“h”特征的数量，而 Si 终止 SiC 表面上的顶位构型和 C 终止 SiC 表面上所有构型的能量似乎仅取决于最顶层的堆积取向，而不取决于后续层。
